Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Cd MorseEIP_GuthikondaElliott_2011_AuCd__MO_703849496106_001 hcp [2.9613865237, 5.02067943818] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:02:11 -312.037978 1.3406 MDMin: 1 23:02:12 -312.173138 1.1064 MDMin: 2 23:02:12 -312.420060 0.5812 MDMin: 3 23:02:13 -312.561204 0.1542 MDMin: 4 23:02:15 -312.615244 0.1187 MDMin: 5 23:02:16 -312.632999 0.1076 MDMin: 6 23:02:17 -312.642016 0.0401 MDMin: 7 23:02:18 -312.646329 0.0354 MDMin: 8 23:02:19 -312.650496 0.0464 MDMin: 9 23:02:20 -312.653905 0.0990 MDMin: 10 23:02:21 -312.655727 0.1114 MDMin: 11 23:02:22 -312.656487 0.0241 MDMin: 12 23:02:23 -312.657443 0.0174 MDMin: 13 23:02:24 -312.658573 0.0163 MDMin: 14 23:02:25 -312.659800 0.0209 MDMin: 15 23:02:26 -312.660972 0.0426 MDMin: 16 23:02:27 -312.661732 0.0751 MDMin: 17 23:02:28 -312.661992 0.0145 MDMin: 18 23:02:29 -312.662387 0.0109 MDMin: 19 23:02:30 -312.662874 0.0102 MDMin: 20 23:02:31 -312.663426 0.0130 MDMin: 21 23:02:32 -312.663993 0.0278 MDMin: 22 23:02:33 -312.664431 0.0506 MDMin: 23 23:02:33 -312.664608 0.0147 MDMin: 24 23:02:35 -312.664809 0.0081 MDMin: 25 23:02:35 -312.665061 0.0085 MDMin: 26 23:02:36 -312.665354 0.0111 MDMin: 27 23:02:37 -312.665662 0.0198 MDMin: 28 23:02:38 -312.665909 0.0292 MDMin: 29 23:02:39 -312.666033 0.0104 MDMin: 30 23:02:40 -312.666158 0.0056 MDMin: 31 23:02:41 -312.666321 0.0052 MDMin: 32 23:02:42 -312.666516 0.0055 MDMin: 33 23:02:44 -312.666733 0.0098 MDMin: 34 23:02:45 -312.666939 0.0220 MDMin: 35 23:02:46 -312.667066 0.0257 MDMin: 36 23:02:47 -312.667130 0.0048 MDMin: 37 23:02:48 -312.667220 0.0040 MDMin: 38 23:02:49 -312.667336 0.0038 MDMin: 39 23:02:50 -312.667473 0.0050 MDMin: 40 23:02:51 -312.667623 0.0102 MDMin: 41 23:02:52 -312.667763 0.0201 MDMin: 42 23:02:53 -312.667830 0.0112 MDMin: 43 23:02:54 -312.667879 0.0032 MDMin: 44 23:02:55 -312.667946 0.0031 MDMin: 45 23:02:56 -312.668031 0.0030 MDMin: 46 23:02:57 -312.668135 0.0029 MDMin: 47 23:02:58 -312.668250 0.0060 MDMin: 48 23:02:59 -312.668366 0.0140 MDMin: 49 23:03:00 -312.668438 0.0182 MDMin: 50 23:03:01 -312.668461 0.0043 MDMin: 51 23:03:02 -312.668504 0.0024 MDMin: 52 23:03:03 -312.668560 0.0024 MDMin: 53 23:03:04 -312.668628 0.0026 MDMin: 54 23:03:05 -312.668706 0.0053 MDMin: 55 23:03:06 -312.668783 0.0108 MDMin: 56 23:03:07 -312.668838 0.0143 MDMin: 57 23:03:08 -312.668861 0.0020 MDMin: 58 23:03:09 -312.668895 0.0020 MDMin: 59 23:03:10 -312.668939 0.0019 MDMin: 60 23:03:11 -312.668994 0.0019 MDMin: 61 23:03:12 -312.669055 0.0020 MDMin: 62 23:03:13 -312.669124 0.0028 MDMin: 63 23:03:14 -312.669190 0.0076 MDMin: 64 23:03:15 -312.669240 0.0160 MDMin: 65 23:03:16 -312.669254 0.0056 MDMin: 66 23:03:18 -312.669278 0.0022 MDMin: 67 23:03:19 -312.669303 0.0020 MDMin: 68 23:03:20 -312.669335 0.0021 MDMin: 69 23:03:21 -312.669370 0.0035 MDMin: 70 23:03:22 -312.669406 0.0057 MDMin: 71 23:03:23 -312.669433 0.0068 MDMin: 72 23:03:24 -312.669448 0.0020 MDMin: 73 23:03:25 -312.669466 0.0014 MDMin: 74 23:03:26 -312.669488 0.0017 MDMin: 75 23:03:28 -312.669514 0.0027 MDMin: 76 23:03:29 -312.669541 0.0055 MDMin: 77 23:03:30 -312.669565 0.0088 MDMin: 78 23:03:31 -312.669577 0.0038 MDMin: 79 23:03:32 -312.669589 0.0017 MDMin: 80 23:03:33 -312.669605 0.0017 MDMin: 81 23:03:34 -312.669624 0.0022 MDMin: 82 23:03:35 -312.669645 0.0041 MDMin: 83 23:03:36 -312.669666 0.0070 MDMin: 84 23:03:37 -312.669679 0.0059 MDMin: 85 23:03:38 -312.669688 0.0016 MDMin: 86 23:03:39 -312.669699 0.0012 MDMin: 87 23:03:40 -312.669713 0.0013 MDMin: 88 23:03:41 -312.669730 0.0020 MDMin: 89 23:03:42 -312.669748 0.0038 MDMin: 90 23:03:43 -312.669764 0.0065 MDMin: 91 23:03:44 -312.669773 0.0032 MDMin: 92 23:03:45 -312.669780 0.0013 MDMin: 93 23:03:46 -312.669789 0.0012 MDMin: 94 23:03:47 -312.669801 0.0014 MDMin: 95 23:03:48 -312.669814 0.0022 MDMin: 96 23:03:49 -312.669828 0.0040 MDMin: 97 23:03:51 -312.669838 0.0050 MDMin: 98 23:03:52 -312.669844 0.0016 MDMin: 99 23:03:53 -312.669851 0.0010 MDMin: 100 23:03:54 -312.669859 0.0011 MDMin: 101 23:03:55 -312.669869 0.0014 MDMin: 102 23:03:56 -312.669880 0.0024 MDMin: 103 23:03:57 -312.669890 0.0042 MDMin: 104 23:03:59 -312.669897 0.0033 MDMin: 105 23:04:00 -312.669901 0.0012 MDMin: 106 23:04:01 -312.669907 0.0010 Optimization terminated successfully. Current function value: 312.666882 Iterations: 15 Function evaluations: 30 Formation Energy: 1.22185306831 Migration Energy: 0.498322594576 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:04:22 -541.828414 1.3444 MDMin: 1 23:04:24 -541.964308 1.1089 MDMin: 2 23:04:26 -542.212219 0.5815 MDMin: 3 23:04:27 -542.353287 0.1541 MDMin: 4 23:04:29 -542.405997 0.1192 MDMin: 5 23:04:31 -542.421572 0.1052 MDMin: 6 23:04:32 -542.429706 0.0399 MDMin: 7 23:04:34 -542.434078 0.0321 MDMin: 8 23:04:36 -542.438241 0.0275 MDMin: 9 23:04:37 -542.441924 0.0545 MDMin: 10 23:04:39 -542.444361 0.1091 MDMin: 11 23:04:41 -542.445135 0.0240 MDMin: 12 23:04:42 -542.445987 0.0164 MDMin: 13 23:04:44 -542.446971 0.0208 MDMin: 14 23:04:45 -542.448021 0.0299 MDMin: 15 23:04:47 -542.448967 0.0530 MDMin: 16 23:04:49 -542.449497 0.0474 MDMin: 17 23:04:50 -542.449777 0.0114 MDMin: 18 23:04:52 -542.450162 0.0107 MDMin: 19 23:04:53 -542.450643 0.0099 MDMin: 20 23:04:55 -542.451190 0.0175 MDMin: 21 23:04:56 -542.451739 0.0386 MDMin: 22 23:04:58 -542.452094 0.0549 MDMin: 23 23:05:00 -542.452207 0.0106 MDMin: 24 23:05:02 -542.452409 0.0075 MDMin: 25 23:05:03 -542.452667 0.0071 MDMin: 26 23:05:05 -542.452971 0.0100 MDMin: 27 23:05:07 -542.453291 0.0206 MDMin: 28 23:05:08 -542.453541 0.0336 MDMin: 29 23:05:10 -542.453637 0.0058 MDMin: 30 23:05:12 -542.453762 0.0056 MDMin: 31 23:05:13 -542.453926 0.0053 MDMin: 32 23:05:15 -542.454122 0.0051 MDMin: 33 23:05:16 -542.454339 0.0083 MDMin: 34 23:05:18 -542.454542 0.0185 MDMin: 35 23:05:19 -542.454657 0.0171 MDMin: 36 23:05:20 -542.454707 0.0042 MDMin: 37 23:05:22 -542.454789 0.0041 MDMin: 38 23:05:23 -542.454896 0.0039 MDMin: 39 23:05:24 -542.455027 0.0037 MDMin: 40 23:05:26 -542.455175 0.0042 MDMin: 41 23:05:27 -542.455330 0.0105 MDMin: 42 23:05:28 -542.455442 0.0198 MDMin: 43 23:05:29 -542.455473 0.0038 MDMin: 44 23:05:31 -542.455530 0.0030 MDMin: 45 23:05:32 -542.455602 0.0029 MDMin: 46 23:05:33 -542.455687 0.0035 MDMin: 47 23:05:35 -542.455781 0.0061 MDMin: 48 23:05:36 -542.455866 0.0113 MDMin: 49 23:05:37 -542.455913 0.0071 MDMin: 50 23:05:38 -542.455947 0.0024 MDMin: 51 23:05:40 -542.455993 0.0024 MDMin: 52 23:05:41 -542.456051 0.0023 MDMin: 53 23:05:42 -542.456117 0.0025 MDMin: 54 23:05:44 -542.456193 0.0051 MDMin: 55 23:05:45 -542.456262 0.0100 MDMin: 56 23:05:46 -542.456296 0.0060 MDMin: 57 23:05:47 -542.456321 0.0019 MDMin: 58 23:05:49 -542.456355 0.0019 MDMin: 59 23:05:50 -542.456399 0.0018 MDMin: 60 23:05:51 -542.456451 0.0018 MDMin: 61 23:05:53 -542.456511 0.0034 MDMin: 62 23:05:54 -542.456569 0.0079 MDMin: 63 23:05:55 -542.456605 0.0086 MDMin: 64 23:05:57 -542.456620 0.0016 MDMin: 65 23:05:58 -542.456644 0.0015 MDMin: 66 23:05:59 -542.456675 0.0015 MDMin: 67 23:06:00 -542.456714 0.0015 MDMin: 68 23:06:02 -542.456760 0.0016 MDMin: 69 23:06:03 -542.456809 0.0039 MDMin: 70 23:06:04 -542.456853 0.0090 MDMin: 71 23:06:06 -542.456871 0.0034 MDMin: 72 23:06:07 -542.456887 0.0013 MDMin: 73 23:06:08 -542.456907 0.0012 MDMin: 74 23:06:09 -542.456934 0.0012 MDMin: 75 23:06:11 -542.456966 0.0016 MDMin: 76 23:06:12 -542.457001 0.0032 MDMin: 77 23:06:13 -542.457036 0.0072 MDMin: 78 23:06:15 -542.457056 0.0066 MDMin: 79 23:06:16 -542.457066 0.0011 MDMin: 80 23:06:17 -542.457081 0.0012 MDMin: 81 23:06:18 -542.457101 0.0011 MDMin: 82 23:06:20 -542.457126 0.0014 MDMin: 83 23:06:21 -542.457153 0.0019 MDMin: 84 23:06:22 -542.457184 0.0025 MDMin: 85 23:06:24 -542.457213 0.0069 MDMin: 86 23:06:25 -542.457232 0.0082 MDMin: 87 23:06:26 -542.457237 0.0023 MDMin: 88 23:06:27 -542.457248 0.0011 MDMin: 89 23:06:29 -542.457261 0.0010 MDMin: 90 23:06:30 -542.457278 0.0013 MDMin: 91 23:06:31 -542.457298 0.0022 MDMin: 92 23:06:33 -542.457318 0.0047 MDMin: 93 23:06:34 -542.457334 0.0065 MDMin: 94 23:06:35 -542.457341 0.0011 MDMin: 95 23:06:36 -542.457350 0.0008 Optimization terminated successfully. Current function value: 542.454323 Iterations: 15 Function evaluations: 30 Formation Energy: 1.22086097694 Migration Energy: 0.504823535872 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 23:06:53 -862.527596 1.3457 MDMin: 1 23:06:55 -862.663753 1.1098 MDMin: 2 23:06:57 -862.912019 0.5816 MDMin: 3 23:06:59 -863.053101 0.1542 MDMin: 4 23:07:01 -863.105512 0.1196 MDMin: 5 23:07:04 -863.120498 0.1068 MDMin: 6 23:07:06 -863.128215 0.0400 MDMin: 7 23:07:08 -863.132405 0.0311 MDMin: 8 23:07:10 -863.136283 0.0270 MDMin: 9 23:07:12 -863.139752 0.0406 MDMin: 10 23:07:14 -863.142228 0.0917 MDMin: 11 23:07:16 -863.143158 0.0503 MDMin: 12 23:07:18 -863.143780 0.0149 MDMin: 13 23:07:20 -863.144561 0.0146 MDMin: 14 23:07:22 -863.145472 0.0180 MDMin: 15 23:07:24 -863.146428 0.0334 MDMin: 16 23:07:26 -863.147222 0.0655 MDMin: 17 23:07:28 -863.147568 0.0297 MDMin: 18 23:07:30 -863.147859 0.0122 MDMin: 19 23:07:32 -863.148233 0.0106 MDMin: 20 23:07:34 -863.148684 0.0144 MDMin: 21 23:07:36 -863.149173 0.0265 MDMin: 22 23:07:38 -863.149593 0.0489 MDMin: 23 23:07:40 -863.149788 0.0224 MDMin: 24 23:07:42 -863.149952 0.0075 MDMin: 25 23:07:44 -863.150171 0.0072 MDMin: 26 23:07:46 -863.150442 0.0068 MDMin: 27 23:07:48 -863.150749 0.0116 MDMin: 28 23:07:50 -863.151054 0.0234 MDMin: 29 23:07:52 -863.151246 0.0282 MDMin: 30 23:07:54 -863.151326 0.0056 MDMin: 31 23:07:56 -863.151451 0.0054 MDMin: 32 23:07:58 -863.151615 0.0052 MDMin: 33 23:08:00 -863.151812 0.0049 MDMin: 34 23:08:02 -863.152036 0.0050 MDMin: 35 23:08:04 -863.152271 0.0134 MDMin: 36 23:08:06 -863.152457 0.0342 MDMin: 37 23:08:08 -863.152496 0.0075 MDMin: 38 23:08:10 -863.152572 0.0049 MDMin: 39 23:08:12 -863.152664 0.0052 MDMin: 40 23:08:14 -863.152770 0.0072 MDMin: 41 23:08:16 -863.152877 0.0119 MDMin: 42 23:08:18 -863.152960 0.0141 MDMin: 43 23:08:20 -863.153012 0.0061 MDMin: 44 23:08:22 -863.153067 0.0036 MDMin: 45 23:08:24 -863.153135 0.0037 MDMin: 46 23:08:26 -863.153216 0.0050 MDMin: 47 23:08:28 -863.153301 0.0087 MDMin: 48 23:08:30 -863.153374 0.0128 MDMin: 49 23:08:32 -863.153416 0.0065 MDMin: 50 23:08:34 -863.153455 0.0031 MDMin: 51 23:08:36 -863.153504 0.0028 MDMin: 52 23:08:38 -863.153563 0.0034 MDMin: 53 23:08:40 -863.153629 0.0057 MDMin: 54 23:08:42 -863.153693 0.0099 MDMin: 55 23:08:44 -863.153735 0.0091 MDMin: 56 23:08:46 -863.153762 0.0026 MDMin: 57 23:08:48 -863.153796 0.0020 MDMin: 58 23:08:50 -863.153839 0.0020 MDMin: 59 23:08:52 -863.153890 0.0030 MDMin: 60 23:08:54 -863.153946 0.0057 MDMin: 61 23:08:56 -863.153996 0.0103 MDMin: 62 23:08:58 -863.154022 0.0053 MDMin: 63 23:09:00 -863.154044 0.0019 MDMin: 64 23:09:02 -863.154072 0.0017 MDMin: 65 23:09:04 -863.154108 0.0018 MDMin: 66 23:09:06 -863.154149 0.0027 MDMin: 67 23:09:08 -863.154195 0.0056 MDMin: 68 23:09:10 -863.154232 0.0093 MDMin: 69 23:09:12 -863.154250 0.0031 MDMin: 70 23:09:14 -863.154269 0.0015 MDMin: 71 23:09:16 -863.154294 0.0014 MDMin: 72 23:09:18 -863.154324 0.0018 MDMin: 73 23:09:20 -863.154358 0.0031 MDMin: 74 23:09:22 -863.154393 0.0061 MDMin: 75 23:09:24 -863.154419 0.0075 MDMin: 76 23:09:26 -863.154432 0.0014 MDMin: 77 23:09:28 -863.154449 0.0012 MDMin: 78 23:09:30 -863.154471 0.0012 MDMin: 79 23:09:32 -863.154498 0.0014 MDMin: 80 23:09:34 -863.154529 0.0026 MDMin: 81 23:09:36 -863.154561 0.0059 MDMin: 82 23:09:38 -863.154582 0.0080 MDMin: 83 23:09:40 -863.154591 0.0010 MDMin: 84 23:09:42 -863.154605 0.0010 Optimization terminated successfully. Current function value: 863.151582 Iterations: 15 Function evaluations: 30 Formation Energy: 1.22040261507 Migration Energy: 0.508072956336 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.4983225945758818, 1.2218530683124413] [6, 0.5048235358717648, 1.2208609769409122] [7, 0.5080729563359228, 1.2204026150714071] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.4983225945758818, 0.5048235358717648] Fitting Results: (array([ 0.5137534 , -1.92885071]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.5048235358717648, 0.5080729563359228] Fitting Results: (array([ 0.51359953, -1.89561467]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.4983225945758818, 0.5048235358717648, 0.5080729563359228] Fitting Results: (array([ 0.51368442, -1.91920349]), array([9.18322751e-10]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.2218530683124413, 1.2208609769409122] Fitting Results: (array([1.21949821, 0.29435678]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.2208609769409122, 1.2204026150714071] Fitting Results: (array([1.21962304, 0.2673946 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.2218530683124413, 1.2208609769409122, 1.2204026150714071] Fitting Results: (array([1.21955417, 0.28653063]), array([6.04347557e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5135995297237821, 9.135591163015301e-05] Vacancy Formation Energy: [1.2196230389783909, 7.288660238882084e-05] FIRE Uncertainty: 2.38726297539e-05 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.5135995297237821 "source-unit" "eV" "source-std-uncert-value" 9.135591163015301e-05 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.9613865237 "source-unit" "angstrom" } "host-b" { "source-value" 2.9613865237 "source-unit" "angstrom" } "host-c" { "source-value" 5.02067943818 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Cd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.2196230389783909 "source-unit" "eV" "source-std-uncert-value" 7.288660238882084e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.9613865237 "source-unit" "angstrom" } "host-b" { "source-value" 2.9613865237 "source-unit" "angstrom" } "host-c" { "source-value" 5.02067943818 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Cd" ] } "reservoir-cohesive-potential-energy" { "source-value" -2.525197249466554 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.9613865237 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9613865237 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.02067943818 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cd" ] } } ]